3-methylhexane

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:589-34-4

MDL number:MFCD00009408

EINECS number:209-643-3

RTECS number:None

BRN number:1718739

PubChem number:24885173

Physical property data

1. Physical property data

1. Properties: colorless flammable liquid, irritating.

2. Density (g/mL, 25/4℃): 0.687

3. Refractive index (nD20): 1.3860

4. Flash point (℃): (closed cup) -3℃

5. Melting point (℃): -119.4

6. Boiling point (ºC): 92

7. Solubility: Miscible with ether, acetone, benzene, and chloroform, soluble in ethanol, and insoluble in water.

8. Critical temperature (K): 262.05

9. Critical pressure (MPa): 2.81

10. Critical density (g·cm ^-3): 0.248

11. Critical volume (cm³·mol^-1): 404

12. Critical compression factor: 0.256

13. Eccentricity factor: 0.322

14. Solubility parameter (J·cm^-3) ^0.5: 15.020

15. van der Waals area (cm²·mol^-1): 1.098×10¹⁰

16. van der Waals volume (cm³·mol^-1): 78.480

17. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4849.84

18. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -191.38

19. Gas phase standard entropy (J·mol^-1·K^-1): 426.1

20. Gas phase standard formation free energy (kJ·mol^-1): 5.3

21. Gas phase standard hot melt (J·mol^-1 sup>·K^-1): 163.59

22. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -4814.78

23. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -226.44

24. Liquid phase standard entropy (J· mol^-1·K^-1): 309.6

25. Liquid phase standard free energy of formation (kJ·mol^-1)：-4.7

26. Liquid phase standard��Melt(J·mol^-1·K^-1): 218.8

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 34.43

2. Molar volume (cm³/mol) 144.4

3. Isotonic specific volume (90.2K) : 308.0

4. Surface tension (dyne/cm): 20.6

5. Polarizability (10-24cm3): 13.65

Compute chemical data

IV. Calculated chemical data:

1. Hydrophobic parameter calculation reference value (XlogP): 3.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 3

5. Topological molecular polar surface area (TPSA): 0

6. Number of heavy atoms: 7

7. Surface charge: 0

8. Complexity: 31

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters: 0

11. Uncertain number of atomic stereocenters: 1

12. Determine the number of chemical bond stereocenters: 0

13. Number of uncertain stereocenters of chemical bonds: 0

14. Number of covalent bond units: 1

Properties and stability

1. Exist in flue-cured tobacco leaves and smoke.

Storage method

2. Storage

This product should be sealed and stored in a cool place.

Synthesis method

Tobacco: FC, 40

Purpose

3. Use

Used in organic synthesis. Oil solvents. Gas chromatography standards.

Resource:allhdi.com